4-[3-[4-[2-[4-[2-[1-(2,6-dioxopiperidin-3-yl)benzo[e][1,2]benzoxazol-7-yl]oxyethyl]piperazin-1-yl]ethoxy]-3-fluorophenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C43H39F4N7O6S — CID 167237959

About 4-[3-[4-[2-[4-[2-[1-(2,6-dioxopiperidin-3-yl)benzo[e][1,2]benzoxazol-7-yl]oxyethyl]piperazin-1-yl]ethoxy]-3-fluorophenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[3-[4-[2-[4-[2-[1-(2,6-dioxopiperidin-3-yl)benzo[e][1,2]benzoxazol-7-yl]oxyethyl]piperazin-1-yl]ethoxy]-3-fluorophenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 167237959) has the molecular formula C43H39F4N7O6S and a molecular weight of 857.89 g/mol. Its IUPAC name is 4-[3-[4-[2-[4-[2-[1-(2,6-dioxopiperidin-3-yl)benzo[e][1,2]benzoxazol-7-yl]oxyethyl]piperazin-1-yl]ethoxy]-3-fluorophenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[3-[4-[2-[4-[2-[1-(2,6-dioxopiperidin-3-yl)benzo[e][1,2]benzoxazol-7-yl]oxyethyl]piperazin-1-yl]ethoxy]-3-fluorophenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 167237959
• Molecular Formula: C43H39F4N7O6S
• Molecular Weight: 857.89 g/mol
• Exact Mass: 857.26
• IUPAC Name: 4-[3-[4-[2-[4-[2-[1-(2,6-dioxopiperidin-3-yl)benzo[e][1,2]benzoxazol-7-yl]oxyethyl]piperazin-1-yl]ethoxy]-3-fluorophenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(OCCN2CCN(CCOc3ccc4c(ccc5onc(C6CCC(=O)NC6=O)c54)c3)CC2)c(F)c1
• InChI: InChI=1S/C43H39F4N7O6S/c1-42(2)40(57)53(27-5-3-26(24-48)32(22-27)43(45,46)47)41(61)54(42)28-6-11-34(33(44)23-28)59-20-18-52-15-13-51(14-16-52)17-19-58-29-7-8-30-25(21-29)4-10-35-37(30)38(50-60-35)31-9-12-36(55)49-39(31)56/h3-8,10-11,21-23,31H,9,12-20H2,1-2H3,(H,49,55,56)
• InChIKey: VUXAUFOGWUZZCQ-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 144.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	857.89
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[2-[4-[2-[1-(2,6-dioxopiperidin-3-yl)benzo[e][1,2]benzoxazol-7-yl]oxyethyl]piperazin-1-yl]ethoxy]-3-fluorophenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[3-[4-[2-[4-[2-[1-(2,6-dioxopiperidin-3-yl)benzo[e][1,2]benzoxazol-7-yl]oxyethyl]piperazin-1-yl]ethoxy]-3-fluorophenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 167237959) is 4-[3-[4-[2-[4-[2-[1-(2,6-dioxopiperidin-3-yl)benzo[e][1,2]benzoxazol-7-yl]oxyethyl]piperazin-1-yl]ethoxy]-3-fluorophenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[3-[4-[2-[4-[2-[1-(2,6-dioxopiperidin-3-yl)benzo[e][1,2]benzoxazol-7-yl]oxyethyl]piperazin-1-yl]ethoxy]-3-fluorophenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[3-[4-[2-[4-[2-[1-(2,6-dioxopiperidin-3-yl)benzo[e][1,2]benzoxazol-7-yl]oxyethyl]piperazin-1-yl]ethoxy]-3-fluorophenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(OCCN2CCN(CCOc3ccc4c(ccc5onc(C6CCC(=O)NC6=O)c54)c3)CC2)c(F)c1.

What is the InChIKey of 4-[3-[4-[2-[4-[2-[1-(2,6-dioxopiperidin-3-yl)benzo[e][1,2]benzoxazol-7-yl]oxyethyl]piperazin-1-yl]ethoxy]-3-fluorophenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The InChIKey is VUXAUFOGWUZZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H39F4N7O6S/c1-42(2)40(57)53(27-5-3-26(24-48)32(22-27)43(45,46)47)41(61)54(42)28-6-11-34(33(44)23-28)59-20-18-52-15-13-51(14-16-52)17-19-58-29-7-8-30-25(21-29)4-10-35-37(30)38(50-60-35)31-9-12-36(55)49-39(31)56/h3-8,10-11,21-23,31H,9,12-20H2,1-2H3,(H,49,55,56).

What are the key properties of 4-[3-[4-[2-[4-[2-[1-(2,6-dioxopiperidin-3-yl)benzo[e][1,2]benzoxazol-7-yl]oxyethyl]piperazin-1-yl]ethoxy]-3-fluorophenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

4-[3-[4-[2-[4-[2-[1-(2,6-dioxopiperidin-3-yl)benzo[e][1,2]benzoxazol-7-yl]oxyethyl]piperazin-1-yl]ethoxy]-3-fluorophenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 857.89 g/mol, XLogP of 6.52, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[2-[4-[2-[1-(2,6-dioxopiperidin-3-yl)benzo[e][1,2]benzoxazol-7-yl]oxyethyl]piperazin-1-yl]ethoxy]-3-fluorophenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 167237959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).